GENERAL INFO

Title: molinate_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369380
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17NOS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -881.587577852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8393 2.7694 0.8212 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8439 -87.3463 -82.9518 -1.2716 -5.3523 -2.0090

JOB |

Energies

Energy Value Units
SCF Done: -881.587577852 Eh
Zero-point correction 0.254618 Eh
Thermal correction to Energy 0.267467 Eh
Thermal correction to Enthalpy 0.268412 Eh
Thermal correction to Gibbs Free Energy 0.214953 Eh
Sum of electronic and zero-point Energies -881.332960 Eh
Sum of electronic and thermal Energies -881.320111 Eh
Sum of electronic and thermal Enthalpies -881.319166 Eh
Sum of electronic and thermal Free Energies -881.372625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8393 2.7694 0.8212 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8439 -87.3463 -82.9518 -1.2716 -5.3523 -2.0090

JOB |

Energies

Energy Value Units
SCF Done: -881.587577852 Eh

Energy Value Units
HF -881.5875779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8393 2.7694 0.8212 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8439 -87.3463 -82.9518 -1.2716 -5.3523 -2.0090

JOB |

Energies

Energy Value Units
SCF Done: -881.587577852 Eh

Energy Value Units
HF -881.5875779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8393 2.7694 0.8212 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8439 -87.3463 -82.9518 -1.2716 -5.3523 -2.0090

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -881.623691547 Eh

Energy Value Units
HF -881.6236915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7715 2.7709 0.8078 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7276 -87.0960 -82.7024 -1.2653 -5.3040 -1.9980

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